3-[1-(6-tert-butyl-2,3-dimethyl-2,3,3a,7a-tetrahydro-1H-inden-1-yl)-1-phenylpent-4-enyl]-10-methyl-10-[1-(1-methylcyclooctyl)ethyl]spiro[4.6]undecane

C49H76 — CID 91323592

IUPAC3-[1-(6-tert-butyl-2,3-dimethyl-2,3,3a,7a-tetrahydro-1H-inden-1-yl)-1-phenylpent-4-enyl]-10-methyl-10-[1-(1-methylcyclooctyl)ethyl]spiro[4.6]undecane
SMILESC=CCCC(c1ccccc1)(C1CCC2(CCCCC(C)(C(C)C3(C)CCCCCCC3)C2)C1)C1C(C)C(C)C2C=CC(C(C)(C)C)=CC21
InChIInChI=1S/C49H76/c1-10-11-31-49(39-22-16-15-17-23-39,44-37(3)36(2)42-25-24-40(33-43(42)44)45(5,6)7)41-26-32-48(34-41)30-21-20-29-47(9,35-48)38(4)46(8)27-18-13-12-14-19-28-46/h10,15-17,22-25,33,36-38,41-44H,1,11-14,18-21,26-32,34-35H2,2-9H3
InChIKeyOCGSPVFLPIFHAW-UHFFFAOYSA-N
MW665.15 g/mol
LogP14.71
Rot. Bonds8

About 3-[1-(6-tert-butyl-2,3-dimethyl-2,3,3a,7a-tetrahydro-1H-inden-1-yl)-1-phenylpent-4-enyl]-10-methyl-10-[1-(1-methylcyclooctyl)ethyl]spiro[4.6]undecane

3-[1-(6-tert-butyl-2,3-dimethyl-2,3,3a,7a-tetrahydro-1H-inden-1-yl)-1-phenylpent-4-enyl]-10-methyl-10-[1-(1-methylcyclooctyl)ethyl]spiro[4.6]undecane (PubChem CID 91323592) has the molecular formula C49H76 and a molecular weight of 665.15 g/mol. Its IUPAC name is 3-[1-(6-tert-butyl-2,3-dimethyl-2,3,3a,7a-tetrahydro-1H-inden-1-yl)-1-phenylpent-4-enyl]-10-methyl-10-[1-(1-methylcyclooctyl)ethyl]spiro[4.6]undecane.

Molecular Properties

Compound Name3-[1-(6-tert-butyl-2,3-dimethyl-2,3,3a,7a-tetrahydro-1H-inden-1-yl)-1-phenylpent-4-enyl]-10-methyl-10-[1-(1-methylcyclooctyl)ethyl]spiro[4.6]undecane
PubChem CID91323592
Molecular FormulaC49H76
Molecular Weight665.15 g/mol
Exact Mass664.59
IUPAC Name3-[1-(6-tert-butyl-2,3-dimethyl-2,3,3a,7a-tetrahydro-1H-inden-1-yl)-1-phenylpent-4-enyl]-10-methyl-10-[1-(1-methylcyclooctyl)ethyl]spiro[4.6]undecane
SMILESC=CCCC(c1ccccc1)(C1CCC2(CCCCC(C)(C(C)C3(C)CCCCCCC3)C2)C1)C1C(C)C(C)C2C=CC(C(C)(C)C)=CC21
InChIInChI=1S/C49H76/c1-10-11-31-49(39-22-16-15-17-23-39,44-37(3)36(2)42-25-24-40(33-43(42)44)45(5,6)7)41-26-32-48(34-41)30-21-20-29-47(9,35-48)38(4)46(8)27-18-13-12-14-19-28-46/h10,15-17,22-25,33,36-38,41-44H,1,11-14,18-21,26-32,34-35H2,2-9H3
InChIKeyOCGSPVFLPIFHAW-UHFFFAOYSA-N
XLogP14.71
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500665.15
LogP ≤ 514.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(6-tert-butyl-2,3-dimethyl-2,3,3a,7a-tetrahydro-1H-inden-1-yl)-1-phenylpent-4-enyl]-10-methyl-10-[1-(1-methylcyclooctyl)ethyl]spiro[4.6]undecane?
The IUPAC name of 3-[1-(6-tert-butyl-2,3-dimethyl-2,3,3a,7a-tetrahydro-1H-inden-1-yl)-1-phenylpent-4-enyl]-10-methyl-10-[1-(1-methylcyclooctyl)ethyl]spiro[4.6]undecane (CID 91323592) is 3-[1-(6-tert-butyl-2,3-dimethyl-2,3,3a,7a-tetrahydro-1H-inden-1-yl)-1-phenylpent-4-enyl]-10-methyl-10-[1-(1-methylcyclooctyl)ethyl]spiro[4.6]undecane.
What is the SMILES notation for 3-[1-(6-tert-butyl-2,3-dimethyl-2,3,3a,7a-tetrahydro-1H-inden-1-yl)-1-phenylpent-4-enyl]-10-methyl-10-[1-(1-methylcyclooctyl)ethyl]spiro[4.6]undecane?
The canonical SMILES for 3-[1-(6-tert-butyl-2,3-dimethyl-2,3,3a,7a-tetrahydro-1H-inden-1-yl)-1-phenylpent-4-enyl]-10-methyl-10-[1-(1-methylcyclooctyl)ethyl]spiro[4.6]undecane is C=CCCC(c1ccccc1)(C1CCC2(CCCCC(C)(C(C)C3(C)CCCCCCC3)C2)C1)C1C(C)C(C)C2C=CC(C(C)(C)C)=CC21.
What is the InChIKey of 3-[1-(6-tert-butyl-2,3-dimethyl-2,3,3a,7a-tetrahydro-1H-inden-1-yl)-1-phenylpent-4-enyl]-10-methyl-10-[1-(1-methylcyclooctyl)ethyl]spiro[4.6]undecane?
The InChIKey is OCGSPVFLPIFHAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H76/c1-10-11-31-49(39-22-16-15-17-23-39,44-37(3)36(2)42-25-24-40(33-43(42)44)45(5,6)7)41-26-32-48(34-41)30-21-20-29-47(9,35-48)38(4)46(8)27-18-13-12-14-19-28-46/h10,15-17,22-25,33,36-38,41-44H,1,11-14,18-21,26-32,34-35H2,2-9H3.
What are the key properties of 3-[1-(6-tert-butyl-2,3-dimethyl-2,3,3a,7a-tetrahydro-1H-inden-1-yl)-1-phenylpent-4-enyl]-10-methyl-10-[1-(1-methylcyclooctyl)ethyl]spiro[4.6]undecane?
3-[1-(6-tert-butyl-2,3-dimethyl-2,3,3a,7a-tetrahydro-1H-inden-1-yl)-1-phenylpent-4-enyl]-10-methyl-10-[1-(1-methylcyclooctyl)ethyl]spiro[4.6]undecane has a molecular weight of 665.15 g/mol, XLogP of 14.71, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(6-tert-butyl-2,3-dimethyl-2,3,3a,7a-tetrahydro-1H-inden-1-yl)-1-phenylpent-4-enyl]-10-methyl-10-[1-(1-methylcyclooctyl)ethyl]spiro[4.6]undecane is sourced from PubChem (CID 91323592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).